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BDBM152966

E3L006768
Internal ID: BDB006768
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006768/BDB006768.sdf
Basic Properties
Compound ID
E3L006768
Internal ID
BDB006768
Molecular formula
C52H50Cl2F2N4O10
Molecular weight
999.892000
Exact mass
998.287206
XLogP
9.7168
TPSA
191.3800
HBA / HBD
12 / 3
Rotatable bonds
18
Heavy atoms / rings
70 / 6
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
BRPCBOVRRRUQGA-RWWNJKSJSA-N
SMILES
COc1cc(C(=O)OCOC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM152966 (preferred) BDBM152966 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM152966 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM152966 Open - 10.7270/Q27W69XV
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)OCOC(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006768/BDB006768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006768/BDB006768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006768/BDB006768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006768/BDB006768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006768/BDB006768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM152966 IC50 4.3 nM Very high DOI: 10.7270/Q27W69XV 1